5-(2H3)methoxy-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

• ChemBase ID: 157440
• Molecular Formular: C12H9NO6
• Molecular Mass: 263.20296
• Monoisotopic Mass: 263.04298701
• SMILES: COn1cc(c(=O)c2c1cc1c(c2)OCO1)C(=O)O
• Canonical SMILES: COn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C12H9NO6/c1-17-13-4-7(12(15)16)11(14)6-2-9-10(3-8(6)13)19-5-18-9/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: ABQYZRZVRIPTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methoxy-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
• IUPAC Traditional name: 5-(^2H₃)methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
• Synonyms: 5,8-Dihydro-5-methoxy-d3-8-oxo-1,3-dioxolo[4,5-g]quinoline-7-carboxylic acid; Miloxacin-d3; 5,8-二氢-5-甲氧基-d3-8-氧代-1,3-二氧并[4,5-g]喹啉-7-羧酸; 米洛沙星-d3

Database IDs

• CAS Number: 1228182-43-1
• MDL Number: MFCD16652560
• PubChem SID: 162251577
• PubChem CID: 71312492

CALCULATED PROPERTIES

• Acid pKa: 5.32276
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.74900514
• LogD (pH = 7.4): -0.9183523
• Log P: 1.1474419
• Molar Refractivity: 71.9409 cm^3
• Polarizability: 23.603678 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H361
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12D3H6NO6

DETAILS

Sigma Aldrich - 32549

Legal Information
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